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Transferability of modified atomic orbitals

✍ Scribed by Shinichi Katsuki

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
319 KB
Volume
130
Category
Article
ISSN
0009-2614

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✦ Synopsis

The modified atomic orbital basis set determined for molecular orbital calculations on a given molecule is shown to be transferable to other molecules. This transferability is examined using the modified atomic orbital basis set determined for the carbon atom in methane for calculations on ethane, propane, butane, cyclohexane, acetylene, ethylene and benzene.

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